(2S)-2-amino-3,3-dimethyl-N-[[2-(propoxymethyl)phenyl]methyl]butanamide

C17H28N2O2 — CID 119734224

IUPAC(2S)-2-amino-3,3-dimethyl-N-[[2-(propoxymethyl)phenyl]methyl]butanamide
SMILESCCCOCc1ccccc1CNC(=O)[C@@H](N)C(C)(C)C
InChIInChI=1S/C17H28N2O2/c1-5-10-21-12-14-9-7-6-8-13(14)11-19-16(20)15(18)17(2,3)4/h6-9,15H,5,10-12,18H2,1-4H3,(H,19,20)/t15-/m1/s1
InChIKeyNLRZKOXFXOFSRW-OAHLLOKOSA-N
MW292.42 g/mol
LogP2.60
Rot. Bonds7

About (2S)-2-amino-3,3-dimethyl-N-[[2-(propoxymethyl)phenyl]methyl]butanamide

(2S)-2-amino-3,3-dimethyl-N-[[2-(propoxymethyl)phenyl]methyl]butanamide (PubChem CID 119734224) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-N-[[2-(propoxymethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-N-[[2-(propoxymethyl)phenyl]methyl]butanamide
PubChem CID119734224
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name(2S)-2-amino-3,3-dimethyl-N-[[2-(propoxymethyl)phenyl]methyl]butanamide
SMILESCCCOCc1ccccc1CNC(=O)[C@@H](N)C(C)(C)C
InChIInChI=1S/C17H28N2O2/c1-5-10-21-12-14-9-7-6-8-13(14)11-19-16(20)15(18)17(2,3)4/h6-9,15H,5,10-12,18H2,1-4H3,(H,19,20)/t15-/m1/s1
InChIKeyNLRZKOXFXOFSRW-OAHLLOKOSA-N
XLogP2.60
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-N-[[2-(ethoxymethyl)phenyl]methyl]-3,3-dimethylbutanamide
CID 103928994
2-amino-3-methoxy-N-[[2-(propoxymethyl)phenyl]methyl]propanamide;hydrochloride
CID 120986491
4-amino-N-[[2-(propoxymethyl)phenyl]methyl]pentanamide
CID 120560690
(2S)-2-amino-N-[[2-(diethylaminomethyl)phenyl]methyl]-3,3-dimethylbutanamide
CID 119836094
2-amino-N-[[2-(propoxymethyl)phenyl]methyl]benzamide;hydrochloride
CID 119944739
(2S)-2-amino-3,3-dimethyl-N-[(2-methylphenyl)methyl]butanamide;hydrochloride
CID 119688348
3-(2-aminophenyl)-N-[[2-(propoxymethyl)phenyl]methyl]propanamide
CID 120609341
(2S)-2-amino-3,3-dimethyl-N-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]butanamide
CID 119852317
3-(2-aminophenyl)-N-[[2-(propoxymethyl)phenyl]methyl]propanamide;hydrochloride
CID 120609340
(2S)-2-amino-N-[[2-(ethoxymethyl)phenyl]methyl]pentanamide
CID 93359004
(2S)-2-amino-3,3-dimethyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]butanamide;hydrochloride
CID 119808562
(2S)-2-amino-N-[[2-(ethoxymethyl)phenyl]methyl]propanamide;hydrochloride
CID 119286563

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[[2-(propoxymethyl)phenyl]methyl]butanamide?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[[2-(propoxymethyl)phenyl]methyl]butanamide (CID 119734224) is (2S)-2-amino-3,3-dimethyl-N-[[2-(propoxymethyl)phenyl]methyl]butanamide.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-N-[[2-(propoxymethyl)phenyl]methyl]butanamide?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-N-[[2-(propoxymethyl)phenyl]methyl]butanamide is CCCOCc1ccccc1CNC(=O)[C@@H](N)C(C)(C)C.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-N-[[2-(propoxymethyl)phenyl]methyl]butanamide?
The InChIKey is NLRZKOXFXOFSRW-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-5-10-21-12-14-9-7-6-8-13(14)11-19-16(20)15(18)17(2,3)4/h6-9,15H,5,10-12,18H2,1-4H3,(H,19,20)/t15-/m1/s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-N-[[2-(propoxymethyl)phenyl]methyl]butanamide?
(2S)-2-amino-3,3-dimethyl-N-[[2-(propoxymethyl)phenyl]methyl]butanamide has a molecular weight of 292.42 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dimethyl-N-[[2-(propoxymethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 119734224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).